3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one

C9H15NO — CID 116589515

IUPAC3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one
SMILESC#CCNCC(=O)C(C)(C)C
InChIInChI=1S/C9H15NO/c1-5-6-10-7-8(11)9(2,3)4/h1,10H,6-7H2,2-4H3
InChIKeyYSHHXLIVASLBJD-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.82
Rot. Bonds3

About 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one

3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one (PubChem CID 116589515) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one
PubChem CID116589515
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one
SMILESC#CCNCC(=O)C(C)(C)C
InChIInChI=1S/C9H15NO/c1-5-6-10-7-8(11)9(2,3)4/h1,10H,6-7H2,2-4H3
InChIKeyYSHHXLIVASLBJD-UHFFFAOYSA-N
XLogP0.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3,3-Dimethyl-2-oxobutyl)amino]-3,3-dimethylbutan-2-one;hydrobromide
CID 16196148
2-Butanone, 1,1'-iminobis[3,3-dimethyl-
CID 2329821
3,3-Dimethyl-1-(methylamino)-2-butanone
CID 1415631
1-[(3,3-Dimethyl-2-oxobutyl)amino]-3,3-dimethylbutan-2-one bromide
CID 49876586
1-(Ethylamino)-3,3-dimethylbutan-2-one
CID 9989378
(3,3-Dimethyl-2-oxobutyl)-dimethylazanium
CID 51381483
1-(2,2-Dimethylpropylamino)butan-2-one
CID 58172164
Actinium;1-(methanidylamino)-3,3-dimethylbutan-2-one
CID 59116522
N-(3,3-dimethyl-2-oxobutyl)but-2-ynamide
CID 130709523
Acetylene;1-(2,2-dimethylpropylamino)propan-2-one
CID 144351718
1-(2,2-Dimethylpropylamino)-3-methylbutan-2-one
CID 169819258
3,3-Dimethyl-1-(methylamino)butan-2-one;ethane
CID 177241657

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one (CID 116589515) is 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one is C#CCNCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one?
The InChIKey is YSHHXLIVASLBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-6-10-7-8(11)9(2,3)4/h1,10H,6-7H2,2-4H3.
What are the key properties of 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one?
3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one has a molecular weight of 153.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one is sourced from PubChem (CID 116589515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).